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FeAgSb(S2N3)2

Alexandria ALEX

Alex-ID: agm005262587 · Space group: P-4n2 (#118)

Alexandria Database API

Basic Information

Formula
FeAgSb(S2N3)2
Alex-ID
agm005262587
Elements
5
Sites
26
Space group
P-4n2 (#118)
Crystal system
tetragonal
Volume
459.01
ų
Cell a
7.2952
Å
Cell b
7.2952
Å
Cell c
8.6247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAgSb(S2N3)2
Fe
2.00 · 7.7%
Ag
2.00 · 7.7%
Sb
2.00 · 7.7%
S
8.00 · 30.8%
N
12.00 · 46.2%

Energy & Stability

Energy above hull
0.8090
eV/atom
Formation energy
0.4115
eV/atom
Corrected total energy
-148.6228
eV
Raw total energy
-143.3151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
11.9219
Total magnetisation
3.6633
μB

Additional Information

Prototype ID

ABCD4E6_8_spg118

Decomposition

Sb(SN)2 N2 FeS2 Ag

Computed at

2023-05-10 15:54:06.581045

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262587).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005262587
data_agm005262587
_cell_length_a     7.29524
_cell_length_b     7.29524
_cell_length_c     8.62470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.01116
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.50000 0.00000 0.25000 1.00000
  Fe2 Fe 0.00000 0.50000 0.75000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.29257 0.40521 0.24642 1.00000
  S2 S 0.79257 0.09479 0.74642 1.00000
  S3 S 0.59479 0.29257 0.75358 1.00000
  S4 S 0.09479 0.20743 0.25358 1.00000
  S5 S 0.70743 0.59479 0.24642 1.00000
  S6 S 0.20743 0.90521 0.74642 1.00000
  S7 S 0.40521 0.70743 0.75358 1.00000
  S8 S 0.90521 0.79257 0.25358 1.00000
  N1 N 0.55593 0.94515 0.00755 1.00000
  N2 N 0.05593 0.55485 0.50755 1.00000
  N3 N 0.05485 0.55593 0.99245 1.00000
  N4 N 0.55485 0.94407 0.49245 1.00000
  N5 N 0.44407 0.05485 0.00755 1.00000
  N6 N 0.94407 0.44515 0.50755 1.00000
  N7 N 0.94515 0.44407 0.99245 1.00000
  N8 N 0.44515 0.05593 0.49245 1.00000
  N9 N 0.33759 0.83759 0.25000 1.00000
  N10 N 0.83759 0.66241 0.75000 1.00000
  N11 N 0.16241 0.33759 0.75000 1.00000
  N12 N 0.66241 0.16241 0.25000 1.00000
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